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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2Ga2Fe15 by Materials Project

Nd2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.36 Å. The Nd–Ga bond length is 3.07 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Ga atoms to form distorted FeNd2Ga2Fe8 cuboctahedra that share corners with twenty-two FeNd2Ga2Fe8 cuboctahedra, edges with ten FeNd3GaFe8 cuboctahedra, and faces with eighteen FeNd2Ga2Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Ga atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Ga2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. Both Fe–Ga bond lengths are 2.80 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Ga atom to form a mixture of edge, corner, and face-sharing FeNd3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Nd, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ga3Fe11 by Materials Project

Nd6Ga3Fe11 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.31 Å. Both Nd–Ga bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Ga atoms. The Nd–Fe bond length is 3.12 Å. There are a spread of Nd–Ga bond distances ranging from 3.25–3.34 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to eight Fe and five Ga atoms. There are four shorter (3.07 Å) and four longer (3.21 Å) Nd–Fe bond lengths. There are four shorter (3.24 Å) and one longer (3.39 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.28 Å. The Nd–Ga bond length is 3.40 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. In the second Fe site, Fe is bonded to three Nd, six Fe, and three equivalent Ga atoms to form distorted FeNd3Ga3Fe6 cuboctahedra that share corners with two equivalent FeNd3Ga3Fe6 cuboctahedra, edges with four equivalent FeNd2GaFe9 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the third Fe site, Fe is bonded to two Nd, nine Fe, and one Ga atom to form FeNd2GaFe9 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra, edges with two equivalent FeNd3Ga3Fe6 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. The Fe–Ga bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra and faces with fourteen FeNd3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Ga bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to five Nd and seven Fe atoms to form distorted FeNd5Fe7 cuboctahedra that share corners with seven FeNd2GaFe9 cuboctahedra and faces with seventeen FeNd3Ga3Fe6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Nd atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Ga atom. The Ga–Ga bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6GaFe13 by Materials Project

Nd6Fe13Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.08–3.30 Å. The Nd–Ga bond length is 3.42 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.38 Å. Both Nd–Ga bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.55 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Ga is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa7Fe5 by Materials Project

NdFe5Ga7 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to ten Fe and ten Ga atoms. There are a spread of Nd–Fe bond distances ranging from 3.28–3.37 Å. There are a spread of Nd–Ga bond distances ranging from 2.88–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, three Fe, and seven Ga atoms to form distorted FeNd2Ga7Fe3 cuboctahedra that share corners with two equivalent GaNd2Ga6Fe4 cuboctahedra, corners with twelve FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, faces with two equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.57 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.70 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form FeNd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaNd2Ga6Fe4 cuboctahedra, corners with eight equivalent FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with six FeNd2Ga7Fe3 cuboctahedra, a faceface with one GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.59–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.90 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, five Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å. In the fifth Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with fourteen FeNd2Ga7Fe3 cuboctahedra, edges with two equivalent GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, and faces with nine FeNd2Ga7Fe3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(GaFe)6 by Materials Project

Nd(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.28 Å) and eight longer (3.31 Å) Nd–Fe bond lengths. There are a spread of Nd–Ga bond distances ranging from 2.88–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, four Fe, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form a mixture of edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.58–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.84 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, six Fe, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Ga2Fe)4 by Materials Project

Nd(FeGa2)4 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Nd–Fe bond lengths are 3.36 Å. There are four shorter (2.99 Å) and eight longer (3.21 Å) Nd–Ga bond lengths. Fe is bonded to two equivalent Nd, two equivalent Fe, and eight Ga atoms to form distorted FeNd2Ga8Fe2 cuboctahedra that share corners with eight equivalent GaNd2Ga6Fe4 cuboctahedra, corners with ten equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent GaNd2Ga6Fe4 cuboctahedra, faces with six equivalent FeNd2Ga8Fe2 cuboctahedra, and faces with eight equivalent GaNd2Ga6Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are two shorter (2.74 Å) and three longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with eight equivalent FeNd2Ga8Fe2 cuboctahedra, corners with ten equivalent GaNd2Ga6Fe4 cuboctahedra, edges with three equivalent GaNd2Ga6Fe4 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, faces with seven equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga8Fe2 cuboctahedra. Both Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗